NP-MRD: Showing NP-Card for 2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0220885)

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Record Information

Version

2.0

Created at

2022-09-05 22:19:28 UTC

Updated at

2022-09-05 22:19:28 UTC

NP-MRD ID

NP0220885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[5-Hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Ornithogalum thyrsoides. 2-{[5-Hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516222D          

 52 57  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -5.9296    5.8780   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    5.2200    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756    6.0755    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    3.9283    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    2.9938   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    2.3485   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4503    3.4010    0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    1.4403   -1.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9039    0.3911   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    0.6283   -0.8451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6678   -0.2120    0.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6602   -1.5665    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -2.2756    0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016   -2.8941   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -4.0909   -0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5689   -4.5729   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -4.7654   -1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -5.1670    0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8856   -6.1258    0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -4.4441    1.6554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2171   -5.2892    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.3190    1.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0224   -3.8843    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.0999    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.2539    0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7431    1.3345    0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0339    1.1096    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.0669    2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.9618    1.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8752    2.3072    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.6029   -0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9062    3.6104   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    1.4681   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    0.0998   -0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0899   -0.3774   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -1.4826   -1.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7385   -2.5263   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624   -2.2706    0.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4383   -3.5659    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -1.2222    0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2945    0.0477    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -1.2147   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8343   -0.1093   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -1.2407   -1.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9496   -2.3262   -2.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.0831    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9660   -1.3469    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.2788   -0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    0.6345   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.3778   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    1.2511   -0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1365    2.6308   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    5.9629   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    6.9244   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4740   -0.5369   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.1019   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.1551   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.0270    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.6528    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -3.9500   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -3.8385   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -5.5513   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   -4.7941   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -5.6185    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -7.0047    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -3.9631    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -5.2791    3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -2.9117    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -4.0715    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    0.3874    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2661    1.5280   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.6349   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.6116   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -1.8196   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8877   -3.9026    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -3.3414    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -4.3047    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5523    0.7564    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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 39101  1  0
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 18 75  1  1
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 23 80  1  0
M  END


  Mrv1533004191516222D          

 52 57  0  0  0  0            999 V2000
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    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9246   -3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1762   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0838   -6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)CC=C(C)C)C1C(CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7,18-37,40-48H,8-16H2,1-6H3

> <INCHI_KEY>
KBUNWQKEPKOCKM-UHFFFAOYSA-N

> <FORMULA>
C39H66O13

> <MOLECULAR_WEIGHT>
742.944

> <EXACT_MASS>
742.450342185

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.86393010820261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.6969930389999993

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441007090024396

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915905347411949

> <JCHEM_PKA_STRONGEST_BASIC>
-2.848613795822513

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
188.55630000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.793  -7.416   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.262 -10.042   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.255 -11.219   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.746 -10.313   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.223 -11.761   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.753  -9.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.238  -9.406   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.132  -0.605   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.412   1.434   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.141   2.950   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.038   1.903   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.767   3.419   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.486   1.380   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.664   2.373   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.757  -0.136   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.206  -0.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   39                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32                                                            
CONECT   34   22   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   14   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   10   13   40                                             
CONECT   40   39                                                            
CONECT   41   11   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₆O₁₃

Average Mass

742.9440 Da

Monoisotopic Mass

742.45034 Da

IUPAC Name

2-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C(O)CC=C(C)C)C1C(CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7,18-37,40-48H,8-16H2,1-6H3

InChI Key

KBUNWQKEPKOCKM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ornithogalum thyrsoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol-skeleton
Cholesterol
Steroidal glycoside
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Diterpenoid
3-hydroxysteroid
Hydroxysteroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.1	ALOGPS
logP	0.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.56 m³·mol⁻¹	ChemAxon
Polarizability	81.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0220885)

MOL for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0220885 (2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)